CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-51.461121
Energy at 298.15K	-51.474302
Nuclear repulsion energy	154.492709

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3005	121.86
2	A	3098	3003	9.03
3	A	3091	2997	51.53
4	A	3087	2992	44.41
5	A	3027	2934	6.06
6	A	3018	2925	36.46
7	A	2980	2888	59.58
8	A	1532	1486	11.51
9	A	1520	1473	7.65
10	A	1509	1463	2.73
11	A	1498	1452	0.66
12	A	1480	1434	1.13
13	A	1428	1384	9.35
14	A	1404	1361	13.34
15	A	1277	1237	14.28
16	A	1222	1184	93.18
17	A	1199	1162	4.07
18	A	1104	1070	113.20
19	A	1039	1007	5.61
20	A	913	885	0.17
21	A	851	825	22.40
22	A	713	691	4.95
23	A	495	480	1.65
24	A	404	392	0.48
25	A	354	343	0.63
26	A	279	271	0.58
27	A	251	243	0.30
28	A	3100	3005	54.57
29	A	3091	2997	5.41
30	A	3082	2988	1.09
31	A	3034	2941	97.58
32	A	3014	2922	9.34
33	A	1517	1471	0.22
34	A	1501	1455	5.21
35	A	1496	1450	0.01
36	A	1480	1435	0.00
37	A	1401	1358	14.22
38	A	1246	1207	21.17
39	A	1169	1134	1.68
40	A	1030	998	2.91
41	A	950	921	0.05
42	A	903	875	0.29
43	A	447	434	6.45
44	A	331	321	1.43
45	A	275	267	1.34
46	A	226	219	1.35
47	A	177	172	0.89
48	A	56	55	3.46

Unscaled Zero Point Vibrational Energy (zpe) 35697.3 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34604.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*

A	B	C
0.14341	0.08917	0.08904

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.818	-0.797	0.000
C2	0.000	0.406	0.000
C3	-1.042	1.543	0.000
C4	-0.147	-2.055	0.000
H5	-0.933	-2.819	0.000
H6	-0.553	2.525	0.000
C7	0.874	0.485	1.275
C8	0.874	0.485	-1.275
H9	0.478	-2.202	0.895
H10	0.478	-2.202	-0.895
H11	0.254	0.358	-2.171
H12	0.254	0.358	2.171
H13	1.370	1.463	1.336
H14	1.370	1.463	-1.336
H15	1.660	-0.280	1.287
H16	1.660	-0.280	-1.287
H17	-1.682	1.471	-0.888
H18	-1.682	1.471	0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4545	2.3507	1.4260	2.0251	3.3327	2.4763	2.4763	2.1103	2.1103	2.6826	2.6826	3.4171	3.4171	2.8395	2.8395	2.5843	2.5843
C2	1.4545		1.5426	2.4657	3.3569	2.1902	1.5476	1.5476	2.7980	2.7980	2.1863	2.1863	2.1858	2.1858	2.2096	2.2096	2.1801	2.1801
C3	2.3507	1.5426		3.7081	4.3632	1.0975	2.5330	2.5330	4.1395	4.1395	2.7922	2.7922	2.7583	2.7583	3.5047	3.5047	1.0968	1.0968
C4	1.4260	2.4657	3.7081		1.0957	4.5985	3.0205	3.0205	1.1014	1.1014	3.2711	3.2711	4.0576	4.0576	2.8413	2.8413	3.9471	3.9471
H5	2.0251	3.3569	4.3632	1.0957		5.3575	3.9760	3.9760	1.7813	1.7813	4.0269	4.0269	5.0419	5.0419	3.8503	3.8503	4.4441	4.4441
H6	3.3327	2.1902	1.0975	4.5985	5.3575		2.7966	2.7966	4.9200	4.9200	3.1715	3.1715	2.5705	2.5705	3.7976	3.7976	1.7822	1.7822
C7	2.4763	1.5476	2.5330	3.0205	3.9760	2.7966		2.5494	2.7425	3.4762	3.5034	1.0974	1.0977	2.8312	1.0972	2.7867	3.4904	2.7670
C8	2.4763	1.5476	2.5330	3.0205	3.9760	2.7966	2.5494		3.4762	2.7425	1.0974	3.5034	2.8312	1.0977	2.7867	1.0972	2.7670	3.4904
H9	2.1103	2.7980	4.1395	1.1014	1.7813	4.9200	2.7425	3.4762		1.7897	4.0004	2.8693	3.7972	4.3818	2.2897	3.1383	4.6188	4.2609
H10	2.1103	2.7980	4.1395	1.1014	1.7813	4.9200	3.4762	2.7425	1.7897		2.8693	4.0004	4.3818	3.7972	3.1383	2.2897	4.2609	4.6188
H11	2.6826	2.1863	2.7922	3.2711	4.0269	3.1715	3.5034	1.0974	4.0004	2.8693		4.3420	3.8422	1.7784	3.7871	1.7795	2.5755	3.7871
H12	2.6826	2.1863	2.7922	3.2711	4.0269	3.1715	1.0974	3.5034	2.8693	4.0004	4.3420		1.7784	3.8422	1.7795	3.7871	3.7871	2.5755
H13	3.4171	2.1858	2.7583	4.0576	5.0419	2.5705	1.0977	2.8312	3.7972	4.3818	3.8422	1.7784		2.6716	1.7678	3.1625	3.7761	3.0847
H14	3.4171	2.1858	2.7583	4.0576	5.0419	2.5705	2.8312	1.0977	4.3818	3.7972	1.7784	3.8422	2.6716		3.1625	1.7678	3.0847	3.7761
H15	2.8395	2.2096	3.5047	2.8413	3.8503	3.7976	1.0972	2.7867	2.2897	3.1383	3.7871	1.7795	1.7678	3.1625		2.5739	4.3551	3.7943
H16	2.8395	2.2096	3.5047	2.8413	3.8503	3.7976	2.7867	1.0972	3.1383	2.2897	1.7795	3.7871	3.1625	1.7678	2.5739		3.7943	4.3551
H17	2.5843	2.1801	1.0968	3.9471	4.4441	1.7822	3.4904	2.7670	4.6188	4.2609	2.5755	3.7871	3.7761	3.0847	4.3551	3.7943		1.7755
H18	2.5843	2.1801	1.0968	3.9471	4.4441	1.7822	2.7670	3.4904	4.2609	4.6188	3.7871	2.5755	3.0847	3.7761	3.7943	4.3551	1.7755

picture of Propane, 2-methoxy-2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	103.279	O1	C2	C7	111.105
O1	C2	C8	111.105	O1	C4	H5	106.106
O1	C4	H9	112.594	O1	C4	H10	112.594
C2	O1	C4	117.731	C2	C3	H6	110.990
C2	C3	H17	110.230	C2	C3	H18	110.230
C2	C7	H12	110.337	C2	C7	H13	110.281
C2	C7	H15	112.200	C2	C8	H11	110.337
C2	C8	H14	110.281	C2	C8	H16	112.200
C3	C2	C7	110.103	C3	C2	C8	110.103
H5	C4	H9	108.344	H5	C4	H10	108.344
H6	C3	H17	108.620	H6	C3	H18	108.620
C7	C2	C8	110.902	H9	C4	H10	108.674
H11	C8	H14	108.228	H11	C8	H16	108.359
H12	C7	H13	108.228	H12	C7	H15	108.359
H13	C7	H15	107.301	H14	C8	H16	107.301
H17	C3	H18	108.075

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.320
2	C	0.547
3	C	-0.570
4	C	-0.347
5	H	0.178
6	H	0.147
7	C	-0.631
8	C	-0.631
9	H	0.143
10	H	0.143
11	H	0.177
12	H	0.177
13	H	0.159
14	H	0.159
15	H	0.166
16	H	0.166
17	H	0.170
18	H	0.170

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.279	0.015	0.000	1.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.904	-0.676	0.000
y	-0.676	-37.416	0.000
z	0.000	0.000	-40.349

Traceless
	x	y	z
x	-3.022	-0.676	0.000
y	-0.676	3.711	0.000
z	0.000	0.000	-0.688

Polar
3z²-r²	-1.377
x²-y²	-4.488
xy	-0.676
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.198	-0.062	0.000
y	-0.062	10.509	0.000
z	0.000	0.000	9.383

<r²> (average value of r²) Å²

<r²>	154.456
(<r²>)^1/2	12.428

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)

using model chemistry: B3LYP/CEP-121G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12O (Propane, 2-methoxy-2-methyl-)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)